REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1o83_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAKEFGIPAA VAGTVLNVVE AGGWVTTIVS ILTAVGSGGL SLLAAAGRES DATA SEQUENCE IKAYLKKEIK KKGKRAVIAW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.349 176.300 0.082 0.000 0.000 1 M CA 0.000 55.371 55.300 0.119 0.000 0.000 1 M CB 0.000 32.681 32.600 0.134 0.000 0.000 2 A N 0.899 123.759 122.820 0.066 0.000 1.854 2 A HA -0.073 4.248 4.320 0.001 0.000 0.214 2 A C 1.847 179.420 177.584 -0.017 0.000 1.192 2 A CA 2.167 54.223 52.037 0.032 0.000 0.611 2 A CB -0.386 18.638 19.000 0.041 0.000 0.832 2 A HN 0.402 nan 8.150 nan 0.000 0.442 3 K N -0.762 119.619 120.400 -0.032 0.000 2.103 3 K HA -0.075 4.245 4.320 0.001 0.000 0.204 3 K C 1.575 178.057 176.600 -0.196 0.000 1.052 3 K CA 1.363 57.605 56.287 -0.074 0.000 0.945 3 K CB 0.042 32.529 32.500 -0.023 0.000 0.722 3 K HN 0.346 nan 8.250 nan 0.000 0.443 4 E N -0.949 119.024 120.200 -0.378 0.000 2.415 4 E HA -0.001 4.350 4.350 0.001 0.000 0.197 4 E C 0.675 176.669 176.600 -1.010 0.000 1.007 4 E CA 0.583 56.540 56.400 -0.738 0.000 0.890 4 E CB 0.425 29.484 29.700 -1.068 0.000 0.891 4 E HN 0.326 nan 8.360 nan 0.000 0.496 5 F N -0.788 119.004 119.950 -0.263 0.000 2.798 5 F HA 0.302 4.830 4.527 0.000 0.000 0.328 5 F C 1.379 177.107 175.800 -0.120 0.000 1.098 5 F CA 0.159 58.042 58.000 -0.195 0.000 1.172 5 F CB 0.990 39.849 39.000 -0.236 0.000 1.072 5 F HN 0.000 nan 8.300 nan 0.000 0.555 6 G N 1.958 110.767 108.800 0.015 0.000 2.179 6 G HA2 -0.326 3.634 3.960 0.001 0.000 0.257 6 G HA3 -0.326 3.634 3.960 0.001 0.000 0.257 6 G C 0.137 175.057 174.900 0.033 0.000 1.010 6 G CA 0.058 45.165 45.100 0.012 0.000 0.736 6 G HN 0.360 nan 8.290 nan 0.000 0.513 7 I N 1.799 122.401 120.570 0.053 0.000 2.352 7 I HA 0.250 4.420 4.170 0.001 0.000 0.290 7 I C -1.575 174.561 176.117 0.031 0.000 1.036 7 I CA -2.259 59.063 61.300 0.037 0.000 1.336 7 I CB 1.058 39.077 38.000 0.031 0.000 1.407 7 I HN -0.107 nan 8.210 nan 0.000 0.497 8 P HA 0.018 nan 4.420 nan 0.000 0.269 8 P C 0.458 177.774 177.300 0.026 0.000 1.215 8 P CA -0.135 62.977 63.100 0.021 0.000 0.780 8 P CB 0.807 32.516 31.700 0.015 0.000 0.898 9 A N 2.832 125.668 122.820 0.027 0.000 1.940 9 A HA -0.191 4.129 4.320 0.001 0.000 0.219 9 A C 2.142 179.741 177.584 0.025 0.000 1.176 9 A CA 2.290 54.345 52.037 0.030 0.000 0.631 9 A CB -1.610 17.407 19.000 0.028 0.000 0.814 9 A HN 0.572 nan 8.150 nan 0.000 0.446 10 A N -0.750 122.081 122.820 0.018 0.000 1.898 10 A HA 0.046 4.366 4.320 0.001 0.000 0.216 10 A C 2.227 179.820 177.584 0.014 0.000 1.181 10 A CA 1.738 53.783 52.037 0.014 0.000 0.620 10 A CB -0.791 18.215 19.000 0.010 0.000 0.819 10 A HN 0.387 nan 8.150 nan 0.000 0.442 11 V N -0.220 119.703 119.914 0.015 0.000 2.323 11 V HA -0.181 3.939 4.120 0.001 0.000 0.244 11 V C 3.052 179.157 176.094 0.019 0.000 1.041 11 V CA 1.762 64.070 62.300 0.013 0.000 1.025 11 V CB -1.239 30.590 31.823 0.011 0.000 0.656 11 V HN 0.595 nan 8.190 nan 0.000 0.451 12 A N 0.748 123.584 122.820 0.027 0.000 1.883 12 A HA -0.130 4.190 4.320 0.001 0.000 0.217 12 A C 2.422 180.030 177.584 0.040 0.000 1.186 12 A CA 2.087 54.148 52.037 0.039 0.000 0.624 12 A CB -1.312 17.723 19.000 0.058 0.000 0.822 12 A HN 0.530 nan 8.150 nan 0.000 0.444 13 G N -1.303 107.517 108.800 0.033 0.000 2.422 13 G HA2 -0.143 3.817 3.960 0.001 0.000 0.218 13 G HA3 -0.143 3.817 3.960 0.001 0.000 0.218 13 G C 1.557 176.468 174.900 0.018 0.000 1.146 13 G CA 1.653 46.769 45.100 0.027 0.000 0.769 13 G HN 0.440 nan 8.290 nan 0.000 0.547 14 T N 0.851 115.413 114.554 0.014 0.000 2.708 14 T HA -0.118 4.233 4.350 0.001 0.000 0.266 14 T C 2.559 177.264 174.700 0.009 0.000 1.037 14 T CA 1.267 63.371 62.100 0.006 0.000 1.146 14 T CB -0.319 68.552 68.868 0.004 0.000 0.865 14 T HN 0.059 nan 8.240 nan 0.000 0.435 15 V N 1.699 121.623 119.914 0.016 0.000 2.287 15 V HA -0.136 3.984 4.120 0.001 0.000 0.248 15 V C 2.484 178.594 176.094 0.025 0.000 1.053 15 V CA 1.567 63.879 62.300 0.021 0.000 1.027 15 V CB -0.688 31.151 31.823 0.026 0.000 0.646 15 V HN 0.457 nan 8.190 nan 0.000 0.447 16 L N -0.044 121.197 121.223 0.030 0.000 2.201 16 L HA -0.107 4.234 4.340 0.001 0.000 0.212 16 L C 2.381 179.259 176.870 0.014 0.000 1.105 16 L CA 1.083 55.940 54.840 0.029 0.000 0.775 16 L CB -0.740 41.341 42.059 0.037 0.000 0.913 16 L HN 0.378 nan 8.230 nan 0.000 0.440 17 N N -0.018 118.687 118.700 0.008 0.000 2.188 17 N HA -0.123 4.617 4.740 0.001 0.000 0.184 17 N C 1.930 177.434 175.510 -0.011 0.000 1.018 17 N CA 1.021 54.069 53.050 -0.003 0.000 0.858 17 N CB -0.289 38.194 38.487 -0.006 0.000 0.989 17 N HN 0.083 nan 8.380 nan 0.000 0.426 18 V N 0.737 120.645 119.914 -0.010 0.000 2.343 18 V HA -0.165 3.956 4.120 0.001 0.000 0.247 18 V C 2.424 178.514 176.094 -0.006 0.000 1.051 18 V CA 1.084 63.372 62.300 -0.020 0.000 1.036 18 V CB -0.468 31.347 31.823 -0.014 0.000 0.654 18 V HN 0.046 nan 8.190 nan 0.000 0.451 19 V N -0.139 119.782 119.914 0.011 0.000 2.255 19 V HA -0.317 3.804 4.120 0.001 0.000 0.247 19 V C 2.415 178.515 176.094 0.010 0.000 1.051 19 V CA 2.325 64.637 62.300 0.020 0.000 1.018 19 V CB -0.659 31.180 31.823 0.027 0.000 0.641 19 V HN 0.613 nan 8.190 nan 0.000 0.445 20 E N -0.111 120.090 120.200 0.002 0.000 2.150 20 E HA -0.131 4.220 4.350 0.001 0.000 0.193 20 E C 2.068 178.663 176.600 -0.009 0.000 0.985 20 E CA 1.128 57.526 56.400 -0.003 0.000 0.814 20 E CB -0.237 29.460 29.700 -0.005 0.000 0.752 20 E HN 0.603 nan 8.360 nan 0.000 0.466 21 A N 0.185 122.995 122.820 -0.017 0.000 2.238 21 A HA 0.226 4.546 4.320 0.001 0.000 0.208 21 A C 1.571 179.136 177.584 -0.031 0.000 1.177 21 A CA 0.751 52.770 52.037 -0.030 0.000 0.804 21 A CB -0.240 18.732 19.000 -0.047 0.000 0.823 21 A HN 0.302 nan 8.150 nan 0.000 0.482 22 G N -1.208 107.584 108.800 -0.012 0.000 2.160 22 G HA2 -0.025 3.935 3.960 0.001 0.000 0.244 22 G HA3 -0.025 3.935 3.960 0.001 0.000 0.244 22 G C 0.710 175.608 174.900 -0.003 0.000 1.022 22 G CA 0.408 45.513 45.100 0.008 0.000 0.741 22 G HN 1.292 nan 8.290 nan 0.000 0.508 23 G N -1.472 107.305 108.800 -0.038 0.000 2.683 23 G HA2 0.383 4.344 3.960 0.001 0.000 0.260 23 G HA3 0.383 4.344 3.960 0.001 0.000 0.260 23 G C 0.331 175.275 174.900 0.073 0.000 1.238 23 G CA -0.415 44.621 45.100 -0.107 0.000 0.934 23 G HN 0.300 nan 8.290 nan 0.000 0.534 24 W N -0.339 120.965 121.300 0.006 0.000 2.261 24 W HA 0.320 4.980 4.660 0.000 0.000 0.323 24 W C 1.325 177.848 176.519 0.007 0.000 1.243 24 W CA -1.242 56.106 57.345 0.006 0.000 1.210 24 W CB 0.567 30.030 29.460 0.004 0.000 1.149 24 W HN 0.177 nan 8.180 nan 0.000 0.562 25 V N 2.462 122.516 119.914 0.233 0.000 2.380 25 V HA -0.362 3.759 4.120 0.001 0.000 0.251 25 V C 2.330 178.495 176.094 0.119 0.000 1.063 25 V CA 3.061 65.438 62.300 0.128 0.000 1.055 25 V CB -1.272 30.595 31.823 0.073 0.000 0.657 25 V HN 0.791 nan 8.190 nan 0.000 0.455 26 T N -3.063 111.577 114.554 0.143 0.000 2.759 26 T HA -0.244 4.106 4.350 0.001 0.000 0.269 26 T C 1.780 176.558 174.700 0.129 0.000 1.042 26 T CA 2.086 64.255 62.100 0.115 0.000 1.140 26 T CB -0.804 68.127 68.868 0.104 0.000 0.864 26 T HN 0.470 nan 8.240 nan 0.000 0.455 27 T N 2.118 116.780 114.554 0.180 0.000 2.708 27 T HA 0.096 4.447 4.350 0.001 0.000 0.266 27 T C 1.948 176.691 174.700 0.071 0.000 1.037 27 T CA 1.356 63.525 62.100 0.116 0.000 1.146 27 T CB -0.465 68.459 68.868 0.093 0.000 0.865 27 T HN 0.406 nan 8.240 nan 0.000 0.435 28 I N 0.730 121.344 120.570 0.074 0.000 2.179 28 I HA -0.143 4.027 4.170 0.001 0.000 0.242 28 I C 2.472 178.609 176.117 0.035 0.000 1.088 28 I CA 0.871 62.201 61.300 0.049 0.000 1.357 28 I CB -0.454 37.580 38.000 0.057 0.000 1.051 28 I HN 0.073 nan 8.210 nan 0.000 0.409 29 V N 0.145 120.082 119.914 0.039 0.000 2.343 29 V HA -0.280 3.840 4.120 0.001 0.000 0.247 29 V C 2.533 178.637 176.094 0.017 0.000 1.051 29 V CA 2.169 64.482 62.300 0.020 0.000 1.036 29 V CB -0.557 31.279 31.823 0.020 0.000 0.654 29 V HN 0.381 nan 8.190 nan 0.000 0.451 30 S N -0.142 115.576 115.700 0.029 0.000 2.356 30 S HA -0.103 4.367 4.470 0.001 0.000 0.223 30 S C 1.871 176.481 174.600 0.016 0.000 1.032 30 S CA 1.653 59.867 58.200 0.025 0.000 1.005 30 S CB -0.311 62.910 63.200 0.036 0.000 0.867 30 S HN 0.512 nan 8.310 nan 0.000 0.449 31 I N 1.390 121.970 120.570 0.017 0.000 2.179 31 I HA -0.188 3.982 4.170 0.001 0.000 0.242 31 I C 2.072 178.190 176.117 0.002 0.000 1.088 31 I CA 1.131 62.437 61.300 0.010 0.000 1.357 31 I CB -0.415 37.591 38.000 0.011 0.000 1.051 31 I HN 0.226 nan 8.210 nan 0.000 0.409 32 L N 0.267 121.488 121.223 -0.004 0.000 2.056 32 L HA -0.186 4.155 4.340 0.001 0.000 0.207 32 L C 2.862 179.721 176.870 -0.018 0.000 1.078 32 L CA 1.965 56.793 54.840 -0.019 0.000 0.749 32 L CB -1.136 40.902 42.059 -0.035 0.000 0.901 32 L HN 0.429 nan 8.230 nan 0.000 0.433 33 T N -2.363 112.185 114.554 -0.011 0.000 2.788 33 T HA -0.120 4.230 4.350 0.001 0.000 0.268 33 T C 1.915 176.613 174.700 -0.004 0.000 1.044 33 T CA 0.950 63.045 62.100 -0.008 0.000 1.139 33 T CB -0.376 68.489 68.868 -0.005 0.000 0.867 33 T HN 0.316 nan 8.240 nan 0.000 0.454 34 A N 0.620 123.440 122.820 -0.000 0.000 2.014 34 A HA 0.186 4.506 4.320 0.001 0.000 0.218 34 A C 2.492 180.077 177.584 0.001 0.000 1.163 34 A CA 1.032 53.070 52.037 0.002 0.000 0.652 34 A CB -0.926 18.077 19.000 0.005 0.000 0.808 34 A HN 0.402 nan 8.150 nan 0.000 0.449 35 V N -1.205 118.708 119.914 -0.001 0.000 3.217 35 V HA 0.303 4.423 4.120 0.001 0.000 0.264 35 V C 1.369 177.464 176.094 0.001 0.000 1.135 35 V CA 1.622 63.922 62.300 0.000 0.000 1.142 35 V CB -0.932 30.890 31.823 -0.001 0.000 0.754 35 V HN 1.233 nan 8.190 nan 0.000 0.484 36 G N -0.059 108.741 108.800 -0.001 0.000 2.475 36 G HA2 -0.302 3.658 3.960 0.001 0.000 0.223 36 G HA3 -0.302 3.658 3.960 0.001 0.000 0.223 36 G C 0.905 175.807 174.900 0.002 0.000 1.201 36 G CA 0.588 45.688 45.100 0.001 0.000 0.962 36 G HN 1.090 nan 8.290 nan 0.000 0.586 37 S N 0.114 115.819 115.700 0.008 0.000 2.387 37 S HA 0.014 4.484 4.470 0.001 0.000 0.230 37 S C 2.575 177.193 174.600 0.030 0.000 1.035 37 S CA 2.460 60.669 58.200 0.014 0.000 1.014 37 S CB -1.018 62.190 63.200 0.013 0.000 0.836 37 S HN 2.210 nan 8.310 nan 0.000 0.466 38 G N 1.280 110.101 108.800 0.035 0.000 2.402 38 G HA2 0.127 4.088 3.960 0.001 0.000 0.216 38 G HA3 0.127 4.088 3.960 0.001 0.000 0.216 38 G C 1.439 176.349 174.900 0.017 0.000 1.162 38 G CA 0.618 45.760 45.100 0.071 0.000 0.777 38 G HN 0.676 nan 8.290 nan 0.000 0.539 39 G N 0.743 109.530 108.800 -0.022 0.000 2.408 39 G HA2 -0.078 3.882 3.960 0.001 0.000 0.217 39 G HA3 -0.078 3.882 3.960 0.001 0.000 0.217 39 G C 1.791 176.646 174.900 -0.076 0.000 1.150 39 G CA 0.552 45.612 45.100 -0.068 0.000 0.776 39 G HN 0.412 nan 8.290 nan 0.000 0.542 40 L N 0.801 122.003 121.223 -0.035 0.000 2.046 40 L HA -0.080 4.260 4.340 0.001 0.000 0.208 40 L C 3.150 180.001 176.870 -0.032 0.000 1.077 40 L CA 1.157 55.978 54.840 -0.031 0.000 0.747 40 L CB -0.390 41.662 42.059 -0.011 0.000 0.896 40 L HN 0.168 nan 8.230 nan 0.000 0.432 41 S N 0.077 115.783 115.700 0.009 0.000 2.382 41 S HA -0.160 4.310 4.470 0.001 0.000 0.228 41 S C 1.826 176.410 174.600 -0.027 0.000 1.027 41 S CA 1.146 59.397 58.200 0.084 0.000 0.991 41 S CB -0.272 63.076 63.200 0.245 0.000 0.823 41 S HN 0.244 nan 8.310 nan 0.000 0.469 42 L N 1.900 122.909 121.223 -0.357 0.000 2.056 42 L HA 0.068 4.408 4.340 0.001 0.000 0.207 42 L C 1.881 178.547 176.870 -0.340 0.000 1.078 42 L CA 1.536 55.925 54.840 -0.751 0.000 0.749 42 L CB -0.696 40.829 42.059 -0.889 0.000 0.901 42 L HN 0.262 nan 8.230 nan 0.000 0.433 43 L N -0.507 120.590 121.223 -0.210 0.000 2.079 43 L HA -0.199 4.142 4.340 0.001 0.000 0.210 43 L C 2.639 179.420 176.870 -0.148 0.000 1.081 43 L CA 1.187 55.937 54.840 -0.150 0.000 0.752 43 L CB -0.958 41.048 42.059 -0.089 0.000 0.896 43 L HN 0.386 nan 8.230 nan 0.000 0.433 44 A N -0.066 122.690 122.820 -0.107 0.000 1.930 44 A HA -0.085 4.236 4.320 0.001 0.000 0.217 44 A C 2.541 180.070 177.584 -0.092 0.000 1.175 44 A CA 1.443 53.438 52.037 -0.069 0.000 0.627 44 A CB -0.627 18.363 19.000 -0.017 0.000 0.815 44 A HN 0.373 nan 8.150 nan 0.000 0.443 45 A N -0.096 122.665 122.820 -0.098 0.000 1.972 45 A HA 0.179 4.500 4.320 0.001 0.000 0.219 45 A C 2.349 179.706 177.584 -0.379 0.000 1.169 45 A CA 1.789 53.776 52.037 -0.083 0.000 0.635 45 A CB -0.806 18.269 19.000 0.126 0.000 0.810 45 A HN 1.057 nan 8.150 nan 0.000 0.446 46 A N -1.339 121.097 122.820 -0.641 0.000 2.121 46 A HA 0.367 4.687 4.320 0.001 0.000 0.218 46 A C 1.997 179.375 177.584 -0.343 0.000 1.154 46 A CA 1.569 53.085 52.037 -0.868 0.000 0.679 46 A CB -1.202 17.424 19.000 -0.623 0.000 0.795 46 A HN 1.986 nan 8.150 nan 0.000 0.458 47 G N -0.613 108.067 108.800 -0.200 0.000 2.556 47 G HA2 -0.344 3.616 3.960 0.001 0.000 0.283 47 G HA3 -0.344 3.616 3.960 0.001 0.000 0.283 47 G C 0.829 175.686 174.900 -0.072 0.000 1.177 47 G CA 0.435 45.479 45.100 -0.094 0.000 0.978 47 G HN 0.434 nan 8.290 nan 0.000 0.554 48 R N 1.564 122.041 120.500 -0.040 0.000 2.317 48 R HA 0.158 4.498 4.340 0.001 0.000 0.208 48 R C 1.116 177.408 176.300 -0.014 0.000 0.914 48 R CA 0.489 56.574 56.100 -0.024 0.000 1.060 48 R CB 0.108 30.402 30.300 -0.010 0.000 1.015 48 R HN 0.651 nan 8.270 nan 0.000 0.498 49 E N 1.516 121.708 120.200 -0.014 0.000 2.354 49 E HA 0.014 4.365 4.350 0.001 0.000 0.269 49 E C -0.541 176.071 176.600 0.020 0.000 1.036 49 E CA -0.087 56.326 56.400 0.021 0.000 0.876 49 E CB 0.960 30.701 29.700 0.069 0.000 1.009 49 E HN -0.082 nan 8.360 nan 0.000 0.416 50 S N 3.783 119.507 115.700 0.040 0.000 2.573 50 S HA -0.122 4.348 4.470 0.001 0.000 0.297 50 S C 1.172 175.816 174.600 0.074 0.000 1.280 50 S CA -0.329 57.898 58.200 0.044 0.000 1.061 50 S CB 0.357 63.586 63.200 0.049 0.000 0.812 50 S HN 0.623 nan 8.310 nan 0.000 0.500 51 I N 4.762 125.367 120.570 0.057 0.000 2.493 51 I HA -0.029 4.141 4.170 0.001 0.000 0.254 51 I C 2.111 178.312 176.117 0.140 0.000 1.160 51 I CA 1.615 62.971 61.300 0.093 0.000 1.445 51 I CB -0.511 37.515 38.000 0.043 0.000 1.086 51 I HN 0.890 nan 8.210 nan 0.000 0.433 52 K N 0.561 121.022 120.400 0.101 0.000 2.025 52 K HA -0.092 4.228 4.320 0.001 0.000 0.207 52 K C 2.118 178.772 176.600 0.090 0.000 1.049 52 K CA 1.330 57.671 56.287 0.091 0.000 0.933 52 K CB -0.267 32.281 32.500 0.080 0.000 0.714 52 K HN 0.357 nan 8.250 nan 0.000 0.438 53 A N 0.221 123.098 122.820 0.095 0.000 1.930 53 A HA -0.166 4.154 4.320 0.001 0.000 0.217 53 A C 2.048 179.694 177.584 0.104 0.000 1.175 53 A CA 1.252 53.338 52.037 0.083 0.000 0.627 53 A CB -0.831 18.215 19.000 0.076 0.000 0.815 53 A HN 0.591 nan 8.150 nan 0.000 0.443 54 Y N 0.561 120.873 120.300 0.021 0.000 2.145 54 Y HA -0.143 4.407 4.550 0.000 0.000 0.286 54 Y C 1.917 177.831 175.900 0.025 0.000 1.145 54 Y CA 1.899 60.015 58.100 0.027 0.000 1.148 54 Y CB -0.297 38.189 38.460 0.043 0.000 0.981 54 Y HN 0.204 nan 8.280 nan 0.000 0.507 55 L N -0.043 121.219 121.223 0.065 0.000 2.093 55 L HA -0.195 4.145 4.340 0.001 0.000 0.208 55 L C 2.502 179.328 176.870 -0.073 0.000 1.085 55 L CA 1.415 56.236 54.840 -0.031 0.000 0.755 55 L CB -0.526 41.583 42.059 0.083 0.000 0.904 55 L HN 0.129 nan 8.230 nan 0.000 0.435 56 K N 0.317 120.699 120.400 -0.029 0.000 2.063 56 K HA -0.250 4.070 4.320 0.001 0.000 0.208 56 K C 2.216 178.769 176.600 -0.078 0.000 1.048 56 K CA 1.545 57.810 56.287 -0.036 0.000 0.928 56 K CB -0.041 32.455 32.500 -0.006 0.000 0.713 56 K HN 0.137 nan 8.250 nan 0.000 0.442 57 K N 0.712 121.048 120.400 -0.106 0.000 2.103 57 K HA -0.126 4.195 4.320 0.001 0.000 0.204 57 K C 1.749 178.219 176.600 -0.216 0.000 1.052 57 K CA 1.076 57.282 56.287 -0.135 0.000 0.945 57 K CB 0.234 32.666 32.500 -0.114 0.000 0.722 57 K HN 0.065 nan 8.250 nan 0.000 0.443 58 E N 0.723 120.729 120.200 -0.323 0.000 2.110 58 E HA -0.177 4.174 4.350 0.001 0.000 0.193 58 E C 2.025 178.464 176.600 -0.269 0.000 0.988 58 E CA 1.031 57.184 56.400 -0.412 0.000 0.804 58 E CB -0.085 29.267 29.700 -0.580 0.000 0.745 58 E HN 0.424 nan 8.360 nan 0.000 0.458 59 I N 0.994 121.460 120.570 -0.172 0.000 2.252 59 I HA -0.252 3.918 4.170 0.001 0.000 0.245 59 I C 2.642 178.700 176.117 -0.099 0.000 1.102 59 I CA 1.032 62.267 61.300 -0.108 0.000 1.385 59 I CB -0.166 37.797 38.000 -0.063 0.000 1.064 59 I HN 0.020 nan 8.210 nan 0.000 0.414 60 K N 1.354 121.694 120.400 -0.099 0.000 2.057 60 K HA -0.188 4.132 4.320 0.001 0.000 0.207 60 K C 2.112 178.656 176.600 -0.093 0.000 1.049 60 K CA 1.423 57.662 56.287 -0.080 0.000 0.931 60 K CB 0.085 32.543 32.500 -0.069 0.000 0.714 60 K HN 0.176 nan 8.250 nan 0.000 0.440 61 K N 0.037 120.360 120.400 -0.129 0.000 2.062 61 K HA -0.085 4.236 4.320 0.001 0.000 0.205 61 K C 1.683 178.202 176.600 -0.134 0.000 1.051 61 K CA 1.369 57.575 56.287 -0.136 0.000 0.941 61 K CB 0.167 32.557 32.500 -0.183 0.000 0.719 61 K HN 0.120 nan 8.250 nan 0.000 0.440 62 K N -0.842 119.465 120.400 -0.156 0.000 2.425 62 K HA 0.144 4.464 4.320 0.001 0.000 0.201 62 K C 0.079 176.627 176.600 -0.088 0.000 1.128 62 K CA 0.305 56.509 56.287 -0.138 0.000 1.000 62 K CB 1.652 34.028 32.500 -0.207 0.000 0.961 62 K HN 0.224 nan 8.250 nan 0.000 0.555 63 G N 2.475 111.227 108.800 -0.079 0.000 2.719 63 G HA2 -0.219 3.741 3.960 0.001 0.000 0.686 63 G HA3 -0.219 3.741 3.960 0.001 0.000 0.686 63 G C 0.043 174.922 174.900 -0.036 0.000 1.201 63 G CA -0.207 44.864 45.100 -0.048 0.000 0.768 63 G HN 0.060 nan 8.290 nan 0.000 0.629 64 K N 0.957 121.345 120.400 -0.021 0.000 2.032 64 K HA -0.151 4.169 4.320 0.001 0.000 0.209 64 K C 2.550 179.161 176.600 0.018 0.000 1.048 64 K CA 1.782 58.067 56.287 -0.002 0.000 0.927 64 K CB -0.142 32.359 32.500 0.001 0.000 0.712 64 K HN 0.563 nan 8.250 nan 0.000 0.441 65 R N 0.086 120.595 120.500 0.015 0.000 2.091 65 R HA -0.148 4.192 4.340 0.001 0.000 0.238 65 R C 2.092 178.419 176.300 0.045 0.000 1.136 65 R CA 1.574 57.691 56.100 0.028 0.000 0.959 65 R CB -0.302 30.008 30.300 0.018 0.000 0.856 65 R HN 0.288 nan 8.270 nan 0.000 0.437 66 A N 0.025 122.864 122.820 0.031 0.000 2.014 66 A HA -0.027 4.293 4.320 0.001 0.000 0.218 66 A C 2.182 179.826 177.584 0.100 0.000 1.163 66 A CA 1.106 53.171 52.037 0.048 0.000 0.652 66 A CB -0.156 18.845 19.000 0.001 0.000 0.808 66 A HN 0.230 nan 8.150 nan 0.000 0.449 67 V N 0.234 120.192 119.914 0.074 0.000 2.358 67 V HA -0.243 3.877 4.120 0.001 0.000 0.246 67 V C 2.373 178.639 176.094 0.288 0.000 1.047 67 V CA 1.838 64.240 62.300 0.169 0.000 1.035 67 V CB -0.662 31.202 31.823 0.068 0.000 0.658 67 V HN 0.575 nan 8.190 nan 0.000 0.452 68 I N 0.603 121.275 120.570 0.169 0.000 2.163 68 I HA -0.277 3.893 4.170 0.001 0.000 0.243 68 I C 2.688 178.902 176.117 0.163 0.000 1.085 68 I CA 1.625 63.013 61.300 0.147 0.000 1.347 68 I CB -0.580 37.473 38.000 0.088 0.000 1.044 68 I HN 0.305 nan 8.210 nan 0.000 0.408 69 A N 0.212 123.128 122.820 0.159 0.000 1.902 69 A HA -0.224 4.097 4.320 0.001 0.000 0.217 69 A C 1.224 178.932 177.584 0.207 0.000 1.181 69 A CA 0.826 52.951 52.037 0.147 0.000 0.623 69 A CB -0.827 18.245 19.000 0.120 0.000 0.818 69 A HN 0.562 nan 8.150 nan 0.000 0.443 70 W N 0.000 121.338 121.300 0.063 0.000 2.388 70 W HA 0.000 4.661 4.660 0.001 0.000 0.303 70 W CA 0.000 57.400 57.345 0.092 0.000 1.226 70 W CB 0.000 29.516 29.460 0.093 0.000 1.126 70 W HN 0.000 nan 8.180 nan 0.000 0.535